N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide

C27H32ClN5O4 — CID 3216222

IUPACN'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1Cl)N(Cc1cccnc1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C27H32ClN5O4/c1-5-27(3,4)31-26(36)25(20-10-6-7-11-21(20)28)33(17-19-9-8-14-29-16-19)24(35)13-12-23(34)30-22-15-18(2)37-32-22/h6-11,14-16,25H,5,12-13,17H2,1-4H3,(H,31,36)(H,30,32,34)
InChIKeyMGBASEBIQKEGAN-UHFFFAOYSA-N
MW526.04 g/mol
LogP4.83
Rot. Bonds11

About N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide

N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide (PubChem CID 3216222) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide
PubChem CID3216222
Molecular FormulaC27H32ClN5O4
Molecular Weight526.04 g/mol
Exact Mass525.21
IUPAC NameN'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1Cl)N(Cc1cccnc1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C27H32ClN5O4/c1-5-27(3,4)31-26(36)25(20-10-6-7-11-21(20)28)33(17-19-9-8-14-29-16-19)24(35)13-12-23(34)30-22-15-18(2)37-32-22/h6-11,14-16,25H,5,12-13,17H2,1-4H3,(H,31,36)(H,30,32,34)
InChIKeyMGBASEBIQKEGAN-UHFFFAOYSA-N
XLogP4.83
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 132213326
CID 132213326
CID 154856959
CID 154856959
CID 645638
CID 645638
CID 655623
CID 655623
CID 3216216
CID 3216216
CID 3153635
CID 3153635
CID 154856958
CID 154856958
CID 156907153
CID 156907153
CID 653454
CID 653454
CID 3216329
CID 3216329
CID 644716
CID 644716
CID 646080
CID 646080

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
The IUPAC name of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide (CID 3216222) is N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide.
What is the SMILES notation for N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
The canonical SMILES for N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide is CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(Cc1cccnc1)C(=O)CCC(=O)Nc1cc(C)on1.
What is the InChIKey of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
The InChIKey is MGBASEBIQKEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-5-27(3,4)31-26(36)25(20-10-6-7-11-21(20)28)33(17-19-9-8-14-29-16-19)24(35)13-12-23(34)30-22-15-18(2)37-32-22/h6-11,14-16,25H,5,12-13,17H2,1-4H3,(H,31,36)(H,30,32,34).
What are the key properties of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide has a molecular weight of 526.04 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide is sourced from PubChem (CID 3216222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).